60192969
  -OEChem-04192410093D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.2456   -0.5827    0.1496 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -3.3066    0.2224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.0198    3.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    0.4684   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -0.6716    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.6182    0.1400 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2899   -1.8784   -2.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.1738    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6167    0.0866    1.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6822   -0.0726   -0.9783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2801    1.4888   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -0.7383    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.0751   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    1.4758   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    2.6971   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -2.1395   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.6712   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.2344   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    3.8925   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    3.8794   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -0.2427    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -0.4848   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.4387    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.6809   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -2.1579    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.7211    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.0530    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.8390   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -1.6743    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -0.9789    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    2.7365   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -2.2966   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -2.1104   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -2.9346   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.5354    3.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    2.6805   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    4.8335   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    4.8102   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    0.3049    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.1278   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.8108    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -2.2413   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192969

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
26
7
21
18
17
22
16
27
14
19
25
24
6
13
8
2
10
15
3
23
9
20
5
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 0.49
11 -0.11
12 0.28
13 0.38
15 -0.15
16 0.11
17 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.68
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.65
6 -0.75
7 -0.56
8 0.11
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
4 6 8 9 10 rings
6 11 14 15 17 19 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039678C900000001

> <PUBCHEM_MMFF94_ENERGY>
60.4313

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17172377829492896636
107951 10 16675031989747147286
10906281 52 18114468971685116504
11578080 2 17630296775524974825
12107183 9 18341060601745418481
12363563 72 18335425612826321154
12422481 6 17914356588624886049
12553582 1 18337409148982691698
12788726 201 18044384820497888552
13004483 165 18269539560406619476
13009979 54 17631196158771495746
13140716 1 18268147552879855528
13533116 47 18191587656742871935
13583140 156 18121225548115132927
13911987 19 17826260620589370740
14866123 147 17759802542159092521
15042514 8 17977948977783630860
15219462 58 17611233511837094185
17349148 13 17560808749188293927
17492 89 18339081618049036063
17818456 19 17988379069939628457
1813 80 18342743983605860166
19930381 70 18334572455937805587
20626108 58 18200296827663049047
20645477 70 18264489653523497237
20832881 197 18113620036901335889
23526113 38 18040998478897018489
23598288 3 17757578273513055284
23728640 28 17616808830469273722
238 59 17902795498187952168
3286 77 17895185636594322659
3380486 145 17985796346969161388
394222 165 17841723103200812584
463206 1 18114176406564940418
633830 44 17676761068010600549
7808743 9 10086478228516855618
7970288 3 18337106765937347002
81228 2 18046901589956208960
9981440 41 17544188741629121865

> <PUBCHEM_SHAPE_MULTIPOLES>
483.49
8.03
3.83
2.04
5.72
3.33
-0.64
-6.57
-0.15
-4.18
0.92
1.02
-1.15
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.521

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$